| 81 |
|
double getMinGTol(void) { return minimizer_gtol; } |
| 82 |
|
double getMinLSTol(void) { return minimizer_ls_tol; } |
| 83 |
|
int getMinLSMaxIter(void) { return minimizer_ls_maxiteration; } |
| 84 |
+ |
double getThermIntLambda(void) {return thermodynamic_integration_lambda;} |
| 85 |
+ |
double getThermIntK(void) {return thermodynamic_integration_k;} |
| 86 |
|
|
| 87 |
|
short int haveInitialConfig( void ) { return have_initial_config; } |
| 88 |
|
short int haveFinalConfig( void ) { return have_final_config; } |
| 120 |
|
short int haveMinGTol(void) { return have_minimizer_gtol; } |
| 121 |
|
short int haveMinLSTol(void) { return have_minimizer_ls_tol; } |
| 122 |
|
short int haveMinLSMaxIter(void) { return have_minimizer_ls_maxiteration;} |
| 123 |
+ |
short int haveThermIntLambda(void) {return have_thermodynamic_integration_lambda;} |
| 124 |
+ |
short int haveThermIntK(void) {return have_thermodynamic_integration_k;} |
| 125 |
|
|
| 126 |
|
/* other accessors */ |
| 127 |
|
Component** getComponents( void ) { return components; } |
| 190 |
|
double minimizer_gtol; |
| 191 |
|
double minimizer_ls_tol; |
| 192 |
|
int minimizer_ls_maxiteration; |
| 193 |
+ |
double thermodynamic_integration_lambda; |
| 194 |
+ |
double thermodynamic_integration_k; |
| 195 |
+ |
|
| 196 |
|
//required arguments |
| 197 |
|
short int have_force_field, have_n_components, have_target_temp; |
| 198 |
|
short int have_target_pressure, have_ensemble, have_dt, have_run_time; |
| 212 |
|
short int have_minimizer_writefrq, have_minimizer_stepsize; |
| 213 |
|
short int have_minimizer_ftol, have_minimizer_gtol; |
| 214 |
|
short int have_minimizer_ls_tol, have_minimizer_ls_maxiteration; |
| 215 |
+ |
short int have_thermodynamic_integration_lambda; |
| 216 |
+ |
short int have_thermodynamic_integration_k; |
| 217 |
|
}; |
| 218 |
|
|
| 219 |
|
#endif |
